N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine

C38H23NOS — CID 170779146

About N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine

N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine (PubChem CID 170779146) has the molecular formula C38H23NOS and a molecular weight of 541.68 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine
• PubChem CID: 170779146
• Molecular Formula: C38H23NOS
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.15
• IUPAC Name: N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine
• SMILES: c1ccc(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2ccc2cc4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C38H23NOS/c1-2-9-25(10-3-1)39(26-18-20-38-33(22-26)30-12-5-7-16-37(30)41-38)34-14-8-13-27-28(34)19-17-24-21-32-29-11-4-6-15-35(29)40-36(32)23-31(24)27/h1-23H
• InChIKey: SPIJTJPLOVHFLE-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine?

The IUPAC name of N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine (CID 170779146) is N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine.

What is the SMILES notation for N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine?

The canonical SMILES for N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine is c1ccc(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2ccc2cc4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine?

The InChIKey is SPIJTJPLOVHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NOS/c1-2-9-25(10-3-1)39(26-18-20-38-33(22-26)30-12-5-7-16-37(30)41-38)34-14-8-13-27-28(34)19-17-24-21-32-29-11-4-6-15-35(29)40-36(32)23-31(24)27/h1-23H.

What are the key properties of N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine?

N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine has a molecular weight of 541.68 g/mol, XLogP of 11.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-2-yl-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine is sourced from PubChem (CID 170779146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).